Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Simulating X-ray spectroscopies and calculating core-excited states of molecules
During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …
witnessed an advancement triggered by the development of advanced synchrotron light …
Recent advances in wave function-based methods of molecular-property calculations
T Helgaker, S Coriani, P Jørgensen… - Chemical …, 2012 - ACS Publications
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
Time‐dependent coupled‐cluster theory
B Sverdrup Ofstad, E Aurbakken… - Wiley …, 2023 - Wiley Online Library
Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …
Twenty years of auxiliary-field quantum Monte Carlo in quantum chemistry: An overview and assessment on main group chemistry and bond-breaking
In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Response functions from Fourier component variational perturbation theory applied to a time‐averaged quasienergy
O Christiansen, P Jørgensen… - International Journal of …, 1998 - Wiley Online Library
It is demonstrated that frequency‐dependent response functions can conveniently be
derived from the time‐averaged quasienergy. The variational criteria for the quasienergy …
derived from the time‐averaged quasienergy. The variational criteria for the quasienergy …
Calculation of current densities using gauge-including atomic orbitals
J Jusélius, D Sundholm, J Gauss - The Journal of chemical physics, 2004 - pubs.aip.org
A method for calculating the various components of the magnetically induced current-density
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
tensor using gauge-including atomic orbitals is described. The method is formulated in the …
[HTML][HTML] Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
We present a simple scheme to compute X-ray absorption spectra (eg, near-edge
absorption fine structure) and core ionisation energies within coupled cluster linear …
absorption fine structure) and core ionisation energies within coupled cluster linear …